Information card for entry 4121134

Structure parameters

• Formula: C25 H23 N5 O2 Pd
• Calculated formula: C25 H23 N5 O2 Pd
• SMILES: [Pd]12([n]3c(C(=O)N1c1ccc(cc1)C)cccc3C(=O)N2c1ccc(cc1)C)[N]#CC.N#CC
• Title of publication: Chemical Mustard Containment Using Simple Palladium Pincer Complexes: The Influence of Molecular Walls
• Authors of publication: Qi-Qiang Wang; Rowshan Ara Begum; Victor W. Day; Kristin Bowman-James
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17193 - 17199
• a: 7.1631 ± 0.0002 Å
• b: 14.0687 ± 0.0005 Å
• c: 22.5552 ± 0.0007 Å
• α: 90°
• β: 98.017 ± 0.001°
• γ: 90°
• Cell volume: 2250.8 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No